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AURORAFEINCHEMIE-ZINC06731942

 MMsINC code: MMs00479995
Type: Neutral
Formula: C22H18ClN3O
SMILES:   Clc1cc(ccc1)C1C2=C(Nc3[nH]nc(c13)-c1ccccc1)CCCC2=O
InChI:   InChI=1/C22H18ClN3O/c23-15-9-4-8-14(12-15)18-19-16(10-5-11-17(19)27)24-22-20(18)21(25-26-22)13-6-2-1-3-7-13/h1-4,6-9,12,18H,5,10-11H2,(H2,24,25,26)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=88.1068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.859 g/mol  logS: -5.9112  SlogP: 5.2946  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.238697  Sterimol/B1: 3.1226  Sterimol/B2: 5.2321  Sterimol/B3: 5.69442
  Sterimol/B4: 7.34959  Sterimol/L: 14.6134 
 
 Surface and Volume Properties
  Accessible surface: 582.636  Positive charged surface: 320.213  Negative charged surface: 262.423  Volume: 346.25
  Hydrophobic surface: 476.34  Hydrophilic surface: 106.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.